2-[1-[3-methyl-4-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline

C22H18F3N5 — CID 44564600

IUPAC2-[1-[3-methyl-4-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline
SMILESCc1cc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)ccc1C(F)(F)F
InChIInChI=1S/C22H18F3N5/c1-15-12-17(6-7-19(15)22(23,24)25)30-14-21(28-29-30)18-4-2-3-5-20(18)27-13-16-8-10-26-11-9-16/h2-12,14,27H,13H2,1H3
InChIKeyGLODNFWHCDAVLU-UHFFFAOYSA-N
MW409.42 g/mol
LogP5.27
Rot. Bonds5

About 2-[1-[3-methyl-4-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline

2-[1-[3-methyl-4-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline (PubChem CID 44564600) has the molecular formula C22H18F3N5 and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-[1-[3-methyl-4-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline.

Molecular Properties

Compound Name2-[1-[3-methyl-4-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline
PubChem CID44564600
Molecular FormulaC22H18F3N5
Molecular Weight409.42 g/mol
Exact Mass409.15
IUPAC Name2-[1-[3-methyl-4-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline
SMILESCc1cc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)ccc1C(F)(F)F
InChIInChI=1S/C22H18F3N5/c1-15-12-17(6-7-19(15)22(23,24)25)30-14-21(28-29-30)18-4-2-3-5-20(18)27-13-16-8-10-26-11-9-16/h2-12,14,27H,13H2,1H3
InChIKeyGLODNFWHCDAVLU-UHFFFAOYSA-N
XLogP5.27
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.42
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-methyl-4-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline?
The IUPAC name of 2-[1-[3-methyl-4-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline (CID 44564600) is 2-[1-[3-methyl-4-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline.
What is the SMILES notation for 2-[1-[3-methyl-4-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline?
The canonical SMILES for 2-[1-[3-methyl-4-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline is Cc1cc(-n2cc(-c3ccccc3NCc3ccncc3)nn2)ccc1C(F)(F)F.
What is the InChIKey of 2-[1-[3-methyl-4-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline?
The InChIKey is GLODNFWHCDAVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N5/c1-15-12-17(6-7-19(15)22(23,24)25)30-14-21(28-29-30)18-4-2-3-5-20(18)27-13-16-8-10-26-11-9-16/h2-12,14,27H,13H2,1H3.
What are the key properties of 2-[1-[3-methyl-4-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline?
2-[1-[3-methyl-4-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline has a molecular weight of 409.42 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-methyl-4-(trifluoromethyl)phenyl]triazol-4-yl]-N-(pyridin-4-ylmethyl)aniline is sourced from PubChem (CID 44564600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).